2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid

C17H15N3O4 — CID 51353194

IUPAC2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid
SMILESCC(C)n1cc([N+](=O)[O-])c2cc(-c3cc(C(=O)O)ccn3)ccc21
InChIInChI=1S/C17H15N3O4/c1-10(2)19-9-16(20(23)24)13-7-11(3-4-15(13)19)14-8-12(17(21)22)5-6-18-14/h3-10H,1-2H3,(H,21,22)
InChIKeyHYGGAHFIAPCNFF-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.89
Rot. Bonds4

About 2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid

2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid (PubChem CID 51353194) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid
PubChem CID51353194
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid
SMILESCC(C)n1cc([N+](=O)[O-])c2cc(-c3cc(C(=O)O)ccn3)ccc21
InChIInChI=1S/C17H15N3O4/c1-10(2)19-9-16(20(23)24)13-7-11(3-4-15(13)19)14-8-12(17(21)22)5-6-18-14/h3-10H,1-2H3,(H,21,22)
InChIKeyHYGGAHFIAPCNFF-UHFFFAOYSA-N
XLogP3.89
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid (CID 51353194) is 2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid is CC(C)n1cc([N+](=O)[O-])c2cc(-c3cc(C(=O)O)ccn3)ccc21.
What is the InChIKey of 2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid?
The InChIKey is HYGGAHFIAPCNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-10(2)19-9-16(20(23)24)13-7-11(3-4-15(13)19)14-8-12(17(21)22)5-6-18-14/h3-10H,1-2H3,(H,21,22).
What are the key properties of 2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid?
2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1-propan-2-ylindol-5-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 51353194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).